Abstract

MOLECULAR DOCKING SUGGESTED THE ANTI-CANCER TARGETS FROM NATURAL COMPOUND DAUNOMYCIN

Danni Ramdhani* and Sri Agung Fitri Kusuma

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Abstract

Objective: Anthracycline antibiotic Daunomycin is used to treat Kaposi sarcoma associated with AIDS as well as acute leukemia. Daunomycin is an anthracycline antibiotic produced by Actinomadura roseola. The main objective of this study is to use the molecular docking approach to identify the mechanism underlying Daunomycin's anticancer action. Several specific receptors with a significant anticancer role were used in this computational study: Protein Kinase B(PKB), Vascular Endothelial Growth Factor Receptor-2 (VEGFR2), and Procaspase7 (Pro7). Materials and Methods: The molecular docking step of the computational chemistry technique was completed using pyrx, autodock Vina, and the output was displayed in 2D interfaces discovery studio software. The values of the affinity for binding score and the kind of bond built among the target receptor and the ligand chemical-based were observed throughout the docking evaluation process. Results: Docking scores obtained by Daunomycin against PKB -7.0 kcal/mol, VEGFR2 -8.6 kcal/mol, and Procaspase7 -8.1 kcal/mol. Conclusion: The binding affinity score of daunomycin has dominant anticancer activity through all three receptors when compared to the native ligand receptor.

Keywords: molecular docking, daunomycin, Actinomadura roseola, anticancer, binding affinity, protein kinase B, VEGFR2, procaspase7.